(7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid

C20H32O3 — CID 70406047

IUPAC(7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
SMILESCCCCCCCCC1C=CC(=O)/C1=C\CCCCCC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h13,15-17H,2-12,14H2,1H3,(H,22,23)/b18-13-
InChIKeyPSVUKDZCABWCRD-AQTBWJFISA-N
MW320.47 g/mol
LogP5.45
Rot. Bonds13

About (7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid

(7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid (PubChem CID 70406047) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid.

Molecular Properties

Compound Name(7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
PubChem CID70406047
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
SMILESCCCCCCCCC1C=CC(=O)/C1=C\CCCCCC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h13,15-17H,2-12,14H2,1H3,(H,22,23)/b18-13-
InChIKeyPSVUKDZCABWCRD-AQTBWJFISA-N
XLogP5.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7E)-7-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 10688281
(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 10087268
7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid
CID 54546160
7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid
CID 88641425
(E)-7-[(5Z)-5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 5353560
7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 134689039
methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)
CID 160562187
tetrakis((Z)-octadec-9-enoic acid);titanium
CID 173379495
7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 56607819
octadecanoic acid;titanium
CID 87082041
(9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid
CID 171042595
(5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one
CID 70405955

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid?
The IUPAC name of (7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid (CID 70406047) is (7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid.
What is the SMILES notation for (7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid?
The canonical SMILES for (7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid is CCCCCCCCC1C=CC(=O)/C1=C\CCCCCC(=O)O.
What is the InChIKey of (7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid?
The InChIKey is PSVUKDZCABWCRD-AQTBWJFISA-N. The full InChI is InChI=1S/C20H32O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h13,15-17H,2-12,14H2,1H3,(H,22,23)/b18-13-.
What are the key properties of (7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid?
(7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid has a molecular weight of 320.47 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid is sourced from PubChem (CID 70406047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).